CAS 20163-90-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dibromobutane-1,4-diol

2.1.2 InChI

InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2

2.1.3 InChI Key

OXYNQEOLHRWEPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(C(CO)Br)Br)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2,3-dibromobutane-1,4-diol

2. 1947-58-6

3. 20163-90-0

4. 1,4-butanediol, D,l-2,3-dibromo-

5. 1,4-butanediol, 2,3-dibromo-, (+,-)-

6. Dl-2,3-dibromo-1,4-butanediol

7. 1,4-butanediol, 2,3-dibromo-, (r*,r*)-(.+/-.)-

8. Brn 1719778

9. Einecs 217-750-1

10. 1,4-butanediol, 2,3-dibromo-

11. (r*,r*)-(1)-2,3-dibromobutane-1,4-diol

12. 4-01-00-02522 (beilstein Handbook Reference)

13. Schembl373823

14. Dtxsid70869065

15. 2,3-dibromo-1,4-butanediol #

16. Baa94758

17. Mfcd00011549

18. 2,3-dibromo-1,4-butanediol, 99%

19. Akos015915044

20. (+/-)-2,3-dibromo-1,4-butanediol

21. .+/-.-2,3-dibromo-1,4-butanediol

22. As-14411

23. Cs-0336551

24. Ft-0609513

25. Ft-0659513

26. F16799

27. A813749

28. A879800

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₈Br₂O₂
Molecular Weight	247.91 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	247.88706 g/mol
Monoisotopic Mass	245.88910 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	52
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 20163-90-0